James McDonagh

2 Questions 4 Answers 0 Followers

Questions related from James McDonagh

What is the best way to calculate the density of a single component simulation in LAMMPS?

I want to calculate the mass density profile of a pure organic solution over the course of an npt simulation in LAMMPS. Looking at the documentation there are a number of ways you can do this...

07 April 2017 2,774 2 View

Is there an easy way to define the phonon k point list by hand in CASTEP?

Using materials studio to build a CASTEP input for a DFPT phonon calculation, the phonon k point list is built automatically and the calculation follows from a geometry optimisation. As I don't...

28 October 2013 4,989 1 View